CID 590093

86776-51-4

Structural Information

Molecular Formula
C17H14FNO2
SMILES
CCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)C#N)F
InChI
InChI=1S/C17H14FNO2/c1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15/h4-10H,2-3H2,1H3
InChIKey
RDPCRVRASQOZBX-UHFFFAOYSA-N
Compound name
(4-cyano-3-fluorophenyl) 4-propylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

178
Patents

283.10086 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.10814 165.6
[M+Na]+ 306.09008 176.0
[M-H]- 282.09358 170.0
[M+NH4]+ 301.13468 179.8
[M+K]+ 322.06402 170.2
[M+H-H2O]+ 266.09812 150.8
[M+HCOO]- 328.09906 184.0
[M+CH3COO]- 342.11471 211.8
[M+Na-2H]- 304.07553 167.6
[M]+ 283.10031 161.7
[M]- 283.10141 161.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe